6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol

C18H21NO4 — CID 56988315

IUPAC6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESC=CCn1c(O)c2c(c1O)-c1c(C)cc(OC)c(OC)c1CC2
InChIInChI=1S/C18H21NO4/c1-5-8-19-17(20)12-7-6-11-14(15(12)18(19)21)10(2)9-13(22-3)16(11)23-4/h5,9,20-21H,1,6-8H2,2-4H3
InChIKeyIFKUXWAGSLYIDX-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.18
Rot. Bonds4

About 6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol

6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol (PubChem CID 56988315) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
PubChem CID56988315
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESC=CCn1c(O)c2c(c1O)-c1c(C)cc(OC)c(OC)c1CC2
InChIInChI=1S/C18H21NO4/c1-5-8-19-17(20)12-7-6-11-14(15(12)18(19)21)10(2)9-13(22-3)16(11)23-4/h5,9,20-21H,1,6-8H2,2-4H3
InChIKeyIFKUXWAGSLYIDX-UHFFFAOYSA-N
XLogP3.18
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The IUPAC name of 6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol (CID 56988315) is 6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol.
What is the SMILES notation for 6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The canonical SMILES for 6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol is C=CCn1c(O)c2c(c1O)-c1c(C)cc(OC)c(OC)c1CC2.
What is the InChIKey of 6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The InChIKey is IFKUXWAGSLYIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-5-8-19-17(20)12-7-6-11-14(15(12)18(19)21)10(2)9-13(22-3)16(11)23-4/h5,9,20-21H,1,6-8H2,2-4H3.
What are the key properties of 6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol?
6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol has a molecular weight of 315.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-9-methyl-2-prop-2-enyl-4,5-dihydrobenzo[e]isoindole-1,3-diol is sourced from PubChem (CID 56988315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).